2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C22H25N3O6S — CID 24527680

IUPAC2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O6S/c1-16-13-18(6-8-20(16)25(27)28)31-15-22(26)24-12-4-5-17-14-19(7-9-21(17)24)32(29,30)23-10-2-3-11-23/h6-9,13-14H,2-5,10-12,15H2,1H3
InChIKeyDRKDCQFEUJAJIM-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.05
Rot. Bonds6

About 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 24527680) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID24527680
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O6S/c1-16-13-18(6-8-20(16)25(27)28)31-15-22(26)24-12-4-5-17-14-19(7-9-21(17)24)32(29,30)23-10-2-3-11-23/h6-9,13-14H,2-5,10-12,15H2,1H3
InChIKeyDRKDCQFEUJAJIM-UHFFFAOYSA-N
XLogP3.05
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 24527680) is 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1cc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is DRKDCQFEUJAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-16-13-18(6-8-20(16)25(27)28)31-15-22(26)24-12-4-5-17-14-19(7-9-21(17)24)32(29,30)23-10-2-3-11-23/h6-9,13-14H,2-5,10-12,15H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 459.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 24527680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).